Coherency of copper/sapphire interface studied by atomistic simulation and geometrical analysis
✍ Scribed by Sergey V. Dmitriev; Nobuhiro Yoshikawa; Yutaka Kagawa; Masanori Kohyama
- Book ID
- 104202002
- Publisher
- Elsevier Science
- Year
- 2003
- Tongue
- English
- Weight
- 475 KB
- Volume
- 542
- Category
- Article
- ISSN
- 0039-6028
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✦ Synopsis
From experiment it is known that, for copper epitaxially grown on a-Al 2 O 3 (0 0 0 1) surface, the close-packed planes and the close-packed directions are parallel in the two crystals. In this work, we present the results of computer simulations based on a simple atomistic model assuming that sapphire is absolutely rigid. For the Cu-Cu interactions, both the Morse pair potential and the Rosato-Guillope-Legrand many-body potential were used. The interaction of copper with sapphire was described by means of the copper potential functions modified by introducing the two fitting parameters. We introduce a measure of the atomic coherency near the interface and study the change in coherency due to atomic relaxations. Results for the two mutual orientations are compared. Finally, using a method recently proposed by the present authors, we study coherency of interpenetrating copper and sapphire crystals as a function of the misorientation angle.